MMsINC Database Search


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MMsINC code: MMs00442260

Type: Neutral
Formula: C₁₀H₁₁N₃S

SMILES:

s1c(-c2ncccc2)c(nc1NC)C

InChI:

InChI=1/C10H11N3S/c1-7-9(14-10(11-2)13-7)8-5-3-4-6-12-8/h3-6H,1-2H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4882 kcal/mol

Physical Properties
Molecular Weight: 205.285 g/mol	logS: -2.07194	SlogP: 2.55522	Reactive groups: 0

Topological Properties
Globularity: 0.0121084	Sterimol/B1: 2.14995	Sterimol/B2: 2.37406	Sterimol/B3: 2.51203
Sterimol/B4: 6.14757	Sterimol/L: 14.0396

Surface and Volume Properties
Accessible surface: 412.853	Positive charged surface: 286.619	Negative charged surface: 126.234	Volume: 197.375
Hydrophobic surface: 362.765	Hydrophilic surface: 50.088

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.